Nonlocal Electromagnetic Response: Theory and Applications

凯瑟琳·亨特教授得到了理论和计算化学计划的资助，继续她的理论工作，利用非局部极化密度的性质来寻找可观察到的分子性质之间的关系，如红外强度、振动拉曼强度、泛音强度、电场屏蔽张量、力和非调和常数，以及原子核的场梯度。非局部磁化率张量描述了当原子核移动时，同一分子中原子核对电场变化的反应。她还计划扩展该理论，以涵盖非均匀磁场的非局部响应，这将使将化学位移与其他磁性特性联系起来成为可能，并增加从局部化学环境的磁探针获得的信息。电磁辐射是微观分子系统的主要探针，我们关于分子电子行为的大部分知识来自各种实验光谱技术。在光谱实验中可以观察到许多量，我们依靠理论模型将这些观察结果与各种分子性质联系起来。亨特的研究揭示了各种光谱观测之间存在的新的重要关系。这些关系进一步加深了我们对分子电子结构的理解，并有助于解释实验光谱数据。

Professor Katharine Hunt is supported by a grant from the Theoretical and Computational Chemistry Program to continue her theoretical work which exploits the properties of the nonlocal polarizability density to find relationships connecting observable molecular properties such as infrared intensities, vibrational Raman intensities, overtone intensities, electric field shielding tensors, force and anharmonicity constants, and field gradients at nuclei. The nonlocal susceptibility tensors describe the reaction to changes in the fields due to the nuclei in the same molecule when the nuclei shift. She also plans to extend the theory to cover nonlocal response to inhomogeneous magnetic fields which would then make it possible to relate chemical shifts to other magnetic properties, and to increase the information obtainable from magnetic probes of local chemical environments. Electromagnetic radiation is the primary probe of microscopic molecular systems, and most of our knowledge regarding the electronic behavior of molecules arises from various experimental spectroscopic techniques. There are a number of quantities which can be observed in spectroscopic experiments, and we rely on theoretical models to relate these observations to various molecular properties. Hunt's research is uncovering new and important relationships which exist between various spectroscopic observables. These relationships further our understanding of molecular electronic structure, and assist in the interpretation of experimental spectroscopic data.